2-(4-aminophenyl)-N'-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]octanediamide

C25H33N5O3S2 — CID 88540031

IUPAC2-(4-aminophenyl)-N'-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]octanediamide
SMILESCC(C)(C)c1cnc(CSc2cnc(NC(=O)CCCCCC(C(N)=O)c3ccc(N)cc3)s2)o1
InChIInChI=1S/C25H33N5O3S2/c1-25(2,3)19-13-28-21(33-19)15-34-22-14-29-24(35-22)30-20(31)8-6-4-5-7-18(23(27)32)16-9-11-17(26)12-10-16/h9-14,18H,4-8,15,26H2,1-3H3,(H2,27,32)(H,29,30,31)
InChIKeyNDXFDQFCEBVQNP-UHFFFAOYSA-N
MW515.71 g/mol
LogP5.46
Rot. Bonds12

About 2-(4-aminophenyl)-N'-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]octanediamide

2-(4-aminophenyl)-N'-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]octanediamide (PubChem CID 88540031) has the molecular formula C25H33N5O3S2 and a molecular weight of 515.71 g/mol. Its IUPAC name is 2-(4-aminophenyl)-N'-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]octanediamide.

Molecular Properties

Compound Name2-(4-aminophenyl)-N'-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]octanediamide
PubChem CID88540031
Molecular FormulaC25H33N5O3S2
Molecular Weight515.71 g/mol
Exact Mass515.20
IUPAC Name2-(4-aminophenyl)-N'-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]octanediamide
SMILESCC(C)(C)c1cnc(CSc2cnc(NC(=O)CCCCCC(C(N)=O)c3ccc(N)cc3)s2)o1
InChIInChI=1S/C25H33N5O3S2/c1-25(2,3)19-13-28-21(33-19)15-34-22-14-29-24(35-22)30-20(31)8-6-4-5-7-18(23(27)32)16-9-11-17(26)12-10-16/h9-14,18H,4-8,15,26H2,1-3H3,(H2,27,32)(H,29,30,31)
InChIKeyNDXFDQFCEBVQNP-UHFFFAOYSA-N
XLogP5.46
TPSA137.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.71
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-N'-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]octanediamide?
The IUPAC name of 2-(4-aminophenyl)-N'-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]octanediamide (CID 88540031) is 2-(4-aminophenyl)-N'-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]octanediamide.
What is the SMILES notation for 2-(4-aminophenyl)-N'-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]octanediamide?
The canonical SMILES for 2-(4-aminophenyl)-N'-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]octanediamide is CC(C)(C)c1cnc(CSc2cnc(NC(=O)CCCCCC(C(N)=O)c3ccc(N)cc3)s2)o1.
What is the InChIKey of 2-(4-aminophenyl)-N'-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]octanediamide?
The InChIKey is NDXFDQFCEBVQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O3S2/c1-25(2,3)19-13-28-21(33-19)15-34-22-14-29-24(35-22)30-20(31)8-6-4-5-7-18(23(27)32)16-9-11-17(26)12-10-16/h9-14,18H,4-8,15,26H2,1-3H3,(H2,27,32)(H,29,30,31).
What are the key properties of 2-(4-aminophenyl)-N'-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]octanediamide?
2-(4-aminophenyl)-N'-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]octanediamide has a molecular weight of 515.71 g/mol, XLogP of 5.46, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-N'-[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]octanediamide is sourced from PubChem (CID 88540031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).